data_30258 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of wild type pre-miR21 apical loop ; _BMRB_accession_number 30258 _BMRB_flat_file_name bmr30258.str _Entry_type original _Submission_date 2017-02-27 _Accession_date 2017-02-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shortridge M. D. . 2 Varani G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 234 "15N chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-15 update BMRB 'update entry citation' 2017-06-08 original author 'original release' stop_ _Original_release_date 2017-05-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A macrocyclic peptide ligand binds the oncogenic microRNA-21 precursor and suppresses Dicer processing. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28437065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shortridge M. D. . 2 Walker M. J. . 3 Pavelitz T. . . 4 Chen Y. . . 5 Yang W. . . 6 Varani G. . . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_volume 12 _Journal_issue 6 _Journal_ISSN 1554-8937 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1611 _Page_last 1620 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '14-mer Peptide/RNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_1 _Molecular_mass 9912.896 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; GGUGUUGACUGUUGAAUCUC AUGGCAACACC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 G 2 23 G 3 24 U 4 25 G 5 26 U 6 27 U 7 28 G 8 29 A 9 30 C 10 31 U 11 32 G 12 33 U 13 34 U 14 35 G 15 36 A 16 37 A 17 38 U 18 39 C 19 40 U 20 41 C 21 42 A 22 43 U 23 44 G 24 45 G 25 46 C 26 47 A 27 48 A 28 49 C 29 50 A 30 51 C 31 52 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1812.225 _Mol_thiol_state 'not present' _Details . _Residue_count 14 _Mol_residue_sequence ; RVRTRGKRRIRRXP ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 VAL 3 ARG 4 THR 5 ARG 6 GLY 7 LYS 8 ARG 9 ARG 10 ILE 11 ARG 12 ARG 13 DPR 14 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DPR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PROLINE _BMRB_code DPR _PDB_code DPR _Standard_residue_derivative . _Molecular_mass 115.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa . . $entity_2 . 32630 . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.8 mM pre-miR21, 0.8 mM ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO, 10 mM potassium phosphate, 10 mM sodium chloride, 10 mM EDTA, 100% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.8 mM 'natural abundance' EDTA 10 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' $entity_1 0.8 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1 mM ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO, 10 mM potassium phosphate, 10 mM sodium chloride, 95% H2O/5% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details 'with tci cryoprobe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details 'with tci cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 22 1 G H1' H 5.83 . . 2 22 1 G H3' H 4.73 . . 3 22 1 G H4' H 4.51 . . 4 22 1 G H5' H 4.46 . . 5 22 1 G H5'' H 4.28 . . 6 22 1 G H8 H 8.17 . . 7 22 1 G H2' H 4.95 . . 8 23 2 G H1 H 13.39 . . 9 23 2 G H1' H 5.9 . . 10 23 2 G H3' H 4.58 . . 11 23 2 G H4' H 4.53 . . 12 23 2 G H5' H 4.52 . . 13 23 2 G H5'' H 4.19 . . 14 23 2 G H8 H 7.6 . . 15 23 2 G H21 H 6.33 . . 16 23 2 G H2' H 4.49 . . 17 24 3 U H1' H 5.57 . . 18 24 3 U H3 H 13.76 . . 19 24 3 U H3' H 4.56 . . 20 24 3 U H4' H 4.47 . . 21 24 3 U H5 H 5.08 . . 22 24 3 U H5' H 4.57 . . 23 24 3 U H5'' H 4.12 . . 24 24 3 U H6 H 7.64 . . 25 24 3 U H2' H 4.69 . . 26 25 4 G H1 H 12.61 . . 27 25 4 G H1' H 5.74 . . 28 25 4 G H3' H 4.5 . . 29 25 4 G H4' H 4.49 . . 30 25 4 G H5' H 4.47 . . 31 25 4 G H5'' H 4.15 . . 32 25 4 G H8 H 7.64 . . 33 25 4 G H21 H 6.51 . . 34 25 4 G H2' H 4.46 . . 35 26 5 U H1' H 5.45 . . 36 26 5 U H3 H 14.3 . . 37 26 5 U H3' H 4.45 . . 38 26 5 U H4' H 4.42 . . 39 26 5 U H5 H 5 . . 40 26 5 U H5' H 4.58 . . 41 26 5 U H5'' H 4.14 . . 42 26 5 U H6 H 7.62 . . 43 26 5 U H2' H 4.43 . . 44 27 6 U H1' H 5.6 . . 45 27 6 U H3 H 13.12 . . 46 27 6 U H3' H 4.7 . . 47 27 6 U H4' H 4.56 . . 48 27 6 U H5 H 5.4 . . 49 27 6 U H5'' H 4.15 . . 50 27 6 U H6 H 7.7 . . 51 27 6 U H2' H 4.52 . . 52 28 7 G H1 H 11.77 . . 53 28 7 G H1' H 5.68 . . 54 28 7 G H8 H 7.7 . . 55 28 7 G H21 H 7.22 . . 56 28 7 G H22 H 5.96 . . 57 28 7 G H2' H 4.41 . . 58 29 8 A H1' H 5.94 . . 59 29 8 A H8 H 8.13 . . 60 29 8 A H2' H 4.6 . . 61 30 9 C H5 H 5.29 . . 62 30 9 C H6 H 7.3 . . 63 31 10 U H1' H 5.376 . . 64 31 10 U H5 H 5.49 . . 65 31 10 U H6 H 7.65 . . 66 31 10 U H2' H 4.41 . . 67 32 11 G H4' H 4.28 . . 68 32 11 G H8 H 7.74 . . 69 32 11 G H2' H 4.54 . . 70 33 12 U H1' H 5.65 . . 71 33 12 U H5 H 5.65 . . 72 33 12 U H6 H 7.65 . . 73 33 12 U H2' H 4.26 . . 74 34 13 U H1' H 5.64 . . 75 34 13 U H4' H 4.31 . . 76 34 13 U H5 H 5.46 . . 77 34 13 U H6 H 7.6 . . 78 34 13 U H2' H 4.505 . . 79 35 14 G H1' H 5.63 . . 80 35 14 G H4' H 4.36 . . 81 35 14 G H8 H 7.82 . . 82 35 14 G H2' H 4.66 . . 83 36 15 A H1' H 5.83 . . 84 36 15 A H4' H 4.47 . . 85 36 15 A H8 H 8.14 . . 86 36 15 A H2' H 4.64 . . 87 37 16 A H1' H 5.65 . . 88 37 16 A H8 H 7.82 . . 89 37 16 A H2' H 4.29 . . 90 38 17 U H1' H 5.77 . . 91 38 17 U H4' H 4.39 . . 92 38 17 U H5 H 5.63 . . 93 38 17 U H6 H 7.69 . . 94 38 17 U H2' H 4.55 . . 95 39 18 C H1' H 5.84 . . 96 39 18 C H5 H 5.78 . . 97 39 18 C H6 H 7.79 . . 98 39 18 C H2' H 4.34 . . 99 40 19 U H1' H 5.78 . . 100 40 19 U H3' H 4.51 . . 101 40 19 U H5 H 5.79 . . 102 40 19 U H6 H 7.73 . . 103 40 19 U H2' H 4.4 . . 104 41 20 C H1' H 5.69 . . 105 41 20 C H4' H 4.41 . . 106 41 20 C H5 H 5.89 . . 107 41 20 C H6 H 7.73 . . 108 41 20 C H2' H 4.67 . . 109 42 21 A H1' H 5.92 . . 110 42 21 A H8 H 8.07 . . 111 43 22 U H5 H 5.38 . . 112 43 22 U H6 H 7.54 . . 113 44 23 G H8 H 7.74 . . 114 44 23 G H2' H 4.67 . . 115 45 24 G H1' H 5.8 . . 116 45 24 G H8 H 7.87 . . 117 45 24 G H2' H 4.53 . . 118 46 25 C H5 H 5.3 . . 119 46 25 C H6 H 7.52 . . 120 47 26 A H1' H 5.76 . . 121 47 26 A H2 H 6.51 . . 122 47 26 A H3' H 4.75 . . 123 47 26 A H8 H 7.98 . . 124 47 26 A H2' H 4.47 . . 125 48 27 A H1' H 5.84 . . 126 48 27 A H2 H 7.54 . . 127 48 27 A H3' H 4.63 . . 128 48 27 A H4' H 4.46 . . 129 48 27 A H5' H 4.58 . . 130 48 27 A H5'' H 4.12 . . 131 48 27 A H8 H 7.87 . . 132 48 27 A H2' H 4.32 . . 133 49 28 C H1' H 5.28 . . 134 49 28 C H3' H 4.44 . . 135 49 28 C H4' H 4.36 . . 136 49 28 C H5 H 5.1 . . 137 49 28 C H5' H 4.47 . . 138 49 28 C H5'' H 4.04 . . 139 49 28 C H6 H 7.39 . . 140 49 28 C H2' H 4.19 . . 141 50 29 A H1' H 5.88 . . 142 50 29 A H2 H 7.38 . . 143 50 29 A H3' H 4.64 . . 144 50 29 A H4' H 4.44 . . 145 50 29 A H8 H 7.99 . . 146 50 29 A H2' H 4.49 . . 147 51 30 C H1' H 5.39 . . 148 51 30 C H3' H 4.35 . . 149 51 30 C H4' H 4.36 . . 150 51 30 C H5 H 5.12 . . 151 51 30 C H5' H 4.48 . . 152 51 30 C H5'' H 4.03 . . 153 51 30 C H6 H 7.48 . . 154 51 30 C H2' H 4.1 . . 155 52 31 C H1' H 5.73 . . 156 52 31 C H3' H 4.13 . . 157 52 31 C H4' H 4.13 . . 158 52 31 C H5 H 5.4 . . 159 52 31 C H5' H 4.44 . . 160 52 31 C H5'' H 4.01 . . 161 52 31 C H6 H 7.61 . . 162 52 31 C H2' H 3.97 . . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ARG H H 7.683 . . 2 1 1 ARG HA H 4.503 . . 3 1 1 ARG HB3 H 1.809 . . 4 1 1 ARG HG2 H 1.552 . . 5 1 1 ARG HG3 H 1.608 . . 6 1 1 ARG HD3 H 3.182 . . 7 1 1 ARG N N 120.419 . . 8 2 2 VAL H H 8.443 . . 9 2 2 VAL HA H 4.596 . . 10 2 2 VAL HB H 1.873 . . 11 2 2 VAL HG1 H 0.760 . . 12 2 2 VAL HG2 H 0.811 . . 13 2 2 VAL N N 122.897 . . 14 3 3 ARG H H 8.782 . . 15 3 3 ARG HA H 4.683 . . 16 3 3 ARG HB3 H 1.810 . . 17 3 3 ARG HG2 H 1.466 . . 18 3 3 ARG HG3 H 1.557 . . 19 3 3 ARG HD3 H 3.140 . . 20 3 3 ARG N N 126.728 . . 21 4 4 THR H H 8.623 . . 22 4 4 THR HA H 4.835 . . 23 4 4 THR HB H 4.020 . . 24 4 4 THR HG2 H 1.054 . . 25 4 4 THR N N 117.734 . . 26 5 5 ARG H H 8.783 . . 27 5 5 ARG HA H 4.772 . . 28 5 5 ARG HB3 H 1.684 . . 29 5 5 ARG HG2 H 1.562 . . 30 5 5 ARG HG3 H 1.468 . . 31 5 5 ARG HD3 H 3.129 . . 32 5 5 ARG N N 127.075 . . 33 6 6 GLY H H 9.054 . . 34 6 6 GLY HA2 H 3.697 . . 35 6 6 GLY HA3 H 3.980 . . 36 6 6 GLY N N 116.990 . . 37 7 7 LYS H H 8.835 . . 38 7 7 LYS HA H 4.197 . . 39 7 7 LYS HB3 H 1.967 . . 40 7 7 LYS HG3 H 1.420 . . 41 7 7 LYS HD2 H 1.645 . . 42 7 7 LYS HD3 H 1.736 . . 43 7 7 LYS HE3 H 2.951 . . 44 7 7 LYS N N 123.743 . . 45 8 8 ARG H H 7.941 . . 46 8 8 ARG HA H 4.431 . . 47 8 8 ARG HB3 H 1.830 . . 48 8 8 ARG HG2 H 1.556 . . 49 8 8 ARG HG3 H 1.657 . . 50 8 8 ARG HD3 H 3.180 . . 51 8 8 ARG N N 120.122 . . 52 9 9 ARG H H 8.521 . . 53 9 9 ARG HA H 4.678 . . 54 9 9 ARG HB3 H 1.672 . . 55 9 9 ARG HG2 H 1.434 . . 56 9 9 ARG HG3 H 1.547 . . 57 9 9 ARG HD3 H 3.078 . . 58 9 9 ARG N N 123.632 . . 59 10 10 ILE H H 8.842 . . 60 10 10 ILE HA H 4.301 . . 61 10 10 ILE HB H 1.743 . . 62 10 10 ILE HG12 H 1.338 . . 63 10 10 ILE HG13 H 1.057 . . 64 10 10 ILE HG2 H 0.814 . . 65 10 10 ILE HD1 H 0.749 . . 66 10 10 ILE N N 124.586 . . 67 11 11 ARG H H 8.620 . . 68 11 11 ARG HA H 4.470 . . 69 11 11 ARG HB3 H 1.740 . . 70 11 11 ARG HG2 H 1.466 . . 71 11 11 ARG HG3 H 1.587 . . 72 11 11 ARG HD3 H 3.139 . . 73 11 11 ARG N N 126.902 . . 74 12 12 ARG H H 8.642 . . 75 12 12 ARG HA H 4.825 . . 76 12 12 ARG HB3 H 1.759 . . 77 12 12 ARG HG2 H 1.466 . . 78 12 12 ARG HG3 H 1.576 . . 79 12 12 ARG HD3 H 3.146 . . 80 12 12 ARG N N 126.407 . . 81 14 14 PRO HA H 3.930 . . 82 14 14 PRO HB3 H 2.051 . . 83 14 14 PRO HG3 H 2.227 . . 84 14 14 PRO HD3 H 3.701 . . 85 14 14 PRO N N 120.419 . . stop_ save_